[
  {
    "molid": "mol37858",
    "smiles": "CSc1n(-c2ccccc2)cc(/C=N\\O)[n+]1C",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CSc1n(-c2ccccc2)cc(/C=N\\[O-])[n+]1C",
        "std_free_energy": -3.258288860321045,
        "relative_population": 0.9965419737866036
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CSc1n(-c2ccccc2)cc(/C=N\\O)[n+]1C",
        "std_free_energy": -3.837006092071533,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.30000019073486,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]